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Oxidation of the 1‐naphthyl radical C₁₀H₇• with oxygen: Thermochemistry, kinetics, and possible reaction pathways

Sebbar, Nadia 1; Bockhorn, Henning 1; Trimis, Dimosthenis 1
1 Karlsruher Institut für Technologie (KIT)

Abstract:

The reaction of the 1-naphthyl radical C10H7• (A2•) with molecular (3O2) and atomic oxygen, as part of the oxidation reactions of naphthalene, is examined using ab-initio and DFT quantum chemistry calculations. The study focuses on pathways that produce the intermediate final products CO, phenyl and C2H2, which may constitute a repetitive reaction sequence for the successive diminution of six-membered rings also in larger polycyclic aromatic hydrocarbons. The primary attack of 3O2 on the 1-naphthyl radical leads to a peroxy radical C10H7OO• (A2OO•), which undergoes further propagation and/or chain branching reactions. The thermochemistry of intermediates and transition state structures is investigated as well as the identification of all plausible reaction pathways for the A2• + O2 / A2• + O systems. Structures and enthalpies of formation for the involved species are reported along with transition state barriers and reaction pathways. Standard enthalpies of formation are calculated using ab initio (CBS-QB3) and DFT calculations (B3LYP, M06, APFD). The reaction of A2• with 3O2 opens six main consecutive reaction channels with new ones not currently considered in oxidation mechanisms. ... mehr


Verlagsausgabe §
DOI: 10.5445/IR/1000166006
Veröffentlicht am 09.01.2024
Cover der Publikation
Zugehörige Institution(en) am KIT Engler-Bunte-Institut (EBI)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2024
Sprache Englisch
Identifikator ISSN: 0538-8066, 1097-4601
KITopen-ID: 1000166006
Erschienen in International Journal of Chemical Kinetics
Verlag John Wiley and Sons
Band 56
Heft 4
Seiten 210-232
Vorab online veröffentlicht am 12.12.2023
Nachgewiesen in Web of Science
Scopus
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